REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3gxy_1_A DATA FIRST_RESID 1 DATA SEQUENCE LGKFSQTcYN SAIQGSVLTS TcERTNGGYN TSSIDLNSVI ENVDGSLKWQ DATA SEQUENCE PSNFIETcRN TQLAGSSELA AEcKTRAQQF VSTKINLDDH IANIDGTLKY DATA SEQUENCE E VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.842 176.870 -0.046 0.000 1.165 1 L CA 0.000 54.804 54.840 -0.060 0.000 0.813 1 L CB 0.000 41.994 42.059 -0.108 0.000 0.961 2 G N 0.298 109.076 108.800 -0.037 0.000 2.512 2 G HA2 -0.185 3.775 3.960 0.000 0.000 0.254 2 G HA3 -0.185 3.775 3.960 0.000 0.000 0.254 2 G C -0.156 174.798 174.900 0.089 0.000 1.199 2 G CA 0.220 45.332 45.100 0.020 0.000 0.941 2 G HN 0.878 nan 8.290 nan 0.000 0.569 3 K N -1.663 118.810 120.400 0.122 0.000 3.291 3 K HA -0.229 4.091 4.320 0.000 0.000 0.290 3 K C 1.119 177.760 176.600 0.069 0.000 1.235 3 K CA 2.023 58.348 56.287 0.063 0.000 0.848 3 K CB -2.339 30.178 32.500 0.029 0.000 1.295 3 K HN 1.421 nan 8.250 nan 0.000 0.497 4 F N 0.628 120.597 119.950 0.031 0.000 2.216 4 F HA -0.139 4.388 4.527 0.000 0.000 0.300 4 F C 2.144 177.976 175.800 0.053 0.000 1.085 4 F CA 1.308 59.331 58.000 0.039 0.000 1.326 4 F CB -1.027 37.997 39.000 0.040 0.000 1.027 4 F HN 0.094 nan 8.300 nan 0.000 0.497 5 S N -0.210 114.783 115.700 -1.178 0.000 2.469 5 S HA -0.230 4.240 4.470 0.000 0.000 0.238 5 S C 1.768 176.193 174.600 -0.293 0.000 0.998 5 S CA 1.155 58.836 58.200 -0.866 0.000 0.957 5 S CB -0.906 61.810 63.200 -0.806 0.000 0.764 5 S HN 0.718 nan 8.310 nan 0.000 0.514 6 Q N 0.750 120.444 119.800 -0.177 0.000 2.297 6 Q HA -0.013 4.327 4.340 0.000 0.000 0.204 6 Q C 1.330 177.333 176.000 0.004 0.000 0.962 6 Q CA 1.507 57.273 55.803 -0.062 0.000 0.879 6 Q CB 0.021 28.739 28.738 -0.034 0.000 0.947 6 Q HN 0.938 nan 8.270 nan 0.000 0.462 7 T N -4.811 109.765 114.554 0.037 0.000 3.328 7 T HA 0.315 4.665 4.350 0.000 0.000 0.305 7 T C -0.005 174.811 174.700 0.194 0.000 0.939 7 T CA -0.563 61.605 62.100 0.113 0.000 0.950 7 T CB -0.248 68.675 68.868 0.091 0.000 1.182 7 T HN -0.003 nan 8.240 nan 0.000 0.545 8 c N 1.908 120.606 118.600 0.164 0.000 2.719 8 c HA 0.974 5.544 4.570 0.000 0.000 0.327 8 c C -0.867 173.353 174.090 0.217 0.000 1.238 8 c CA -1.147 55.301 56.329 0.199 0.000 1.727 8 c CB 1.106 43.765 42.510 0.249 0.000 2.256 8 c HN 0.711 nan 8.230 nan 0.000 0.489 9 Y N -0.753 119.577 120.300 0.050 0.000 2.728 9 Y HA 0.652 5.202 4.550 0.000 0.000 0.330 9 Y C -0.057 175.852 175.900 0.014 0.000 1.234 9 Y CA -0.926 57.177 58.100 0.005 0.000 1.070 9 Y CB 0.210 38.642 38.460 -0.046 0.000 1.300 9 Y HN 0.645 nan 8.280 nan 0.000 0.467 10 N N 0.246 119.064 118.700 0.197 0.000 2.725 10 N HA -0.182 4.558 4.740 0.000 0.000 0.251 10 N C -1.393 174.119 175.510 0.003 0.000 1.031 10 N CA 0.864 53.967 53.050 0.089 0.000 0.720 10 N CB -1.005 37.496 38.487 0.023 0.000 0.930 10 N HN 0.801 nan 8.380 nan 0.000 0.543 11 S N -0.238 115.501 115.700 0.065 0.000 2.632 11 S HA 0.832 5.302 4.470 0.000 0.000 0.267 11 S C 0.365 175.005 174.600 0.067 0.000 1.276 11 S CA 0.049 58.303 58.200 0.091 0.000 0.998 11 S CB 1.767 65.094 63.200 0.211 0.000 0.953 11 S HN 0.728 nan 8.310 nan 0.000 0.547 12 A N 1.290 124.142 122.820 0.053 0.000 2.589 12 A HA 0.679 4.999 4.320 0.000 0.000 0.296 12 A C -1.458 176.142 177.584 0.027 0.000 1.062 12 A CA -0.606 51.452 52.037 0.036 0.000 0.686 12 A CB 0.990 20.002 19.000 0.019 0.000 1.282 12 A HN 0.612 nan 8.150 nan 0.000 0.404 13 I N 1.146 121.730 120.570 0.024 0.000 2.441 13 I HA 0.540 4.710 4.170 0.000 0.000 0.295 13 I C -0.504 175.615 176.117 0.005 0.000 0.994 13 I CA -0.262 61.045 61.300 0.012 0.000 1.144 13 I CB 1.851 39.860 38.000 0.015 0.000 1.314 13 I HN 0.818 nan 8.210 nan 0.000 0.445 14 Q N 4.170 123.969 119.800 -0.001 0.000 2.589 14 Q HA 0.540 4.880 4.340 0.000 0.000 0.245 14 Q C 0.033 176.029 176.000 -0.007 0.000 0.931 14 Q CA 0.337 56.138 55.803 -0.003 0.000 0.730 14 Q CB 1.363 30.100 28.738 -0.002 0.000 1.315 14 Q HN 0.945 nan 8.270 nan 0.000 0.469 15 G N 2.238 111.033 108.800 -0.009 0.000 2.574 15 G HA2 -0.361 3.599 3.960 0.000 0.000 0.301 15 G HA3 -0.361 3.599 3.960 0.000 0.000 0.301 15 G C 0.548 175.438 174.900 -0.016 0.000 1.166 15 G CA 0.690 45.782 45.100 -0.013 0.000 0.971 15 G HN 1.342 nan 8.290 nan 0.000 0.542 16 S N -0.657 115.033 115.700 -0.017 0.000 2.578 16 S HA 0.587 5.057 4.470 0.000 0.000 0.231 16 S C 0.285 174.876 174.600 -0.014 0.000 0.994 16 S CA 0.731 58.919 58.200 -0.020 0.000 0.956 16 S CB 0.850 64.037 63.200 -0.022 0.000 0.870 16 S HN 1.185 nan 8.310 nan 0.000 0.494 17 V N 3.017 122.924 119.914 -0.011 0.000 2.383 17 V HA 0.490 4.610 4.120 0.000 0.000 0.275 17 V C -0.228 175.856 176.094 -0.017 0.000 1.036 17 V CA -0.796 61.497 62.300 -0.011 0.000 0.889 17 V CB 1.134 32.953 31.823 -0.007 0.000 0.985 17 V HN 0.533 nan 8.190 nan 0.000 0.459 18 L N 5.584 126.788 121.223 -0.032 0.000 2.312 18 L HA 0.700 5.040 4.340 0.000 0.000 0.281 18 L C 0.142 176.981 176.870 -0.051 0.000 1.070 18 L CA 0.987 55.798 54.840 -0.048 0.000 0.805 18 L CB 1.621 43.618 42.059 -0.102 0.000 1.174 18 L HN 0.731 nan 8.230 nan 0.000 0.434 19 T N 3.512 118.047 114.554 -0.032 0.000 2.893 19 T HA 0.697 5.047 4.350 0.000 0.000 0.293 19 T C -1.119 173.572 174.700 -0.015 0.000 1.027 19 T CA -0.569 61.514 62.100 -0.028 0.000 0.988 19 T CB 1.548 70.405 68.868 -0.019 0.000 1.043 19 T HN 0.701 nan 8.240 nan 0.000 0.461 20 S N 0.929 116.614 115.700 -0.025 0.000 2.588 20 S HA 0.666 5.136 4.470 0.000 0.000 0.269 20 S C -1.404 173.141 174.600 -0.092 0.000 1.157 20 S CA -0.628 57.560 58.200 -0.020 0.000 0.824 20 S CB 1.659 64.930 63.200 0.117 0.000 1.126 20 S HN 0.627 nan 8.310 nan 0.000 0.464 21 T N 2.257 116.663 114.554 -0.247 0.000 2.771 21 T HA 0.634 4.984 4.350 0.000 0.000 0.281 21 T C -0.818 173.781 174.700 -0.168 0.000 0.982 21 T CA -0.307 61.608 62.100 -0.308 0.000 0.978 21 T CB 0.239 68.684 68.868 -0.705 0.000 0.930 21 T HN 0.656 nan 8.240 nan 0.000 0.447 22 c N 2.672 121.321 118.600 0.082 0.000 2.634 22 c HA 0.437 5.007 4.570 0.000 0.000 0.313 22 c C 0.329 174.614 174.090 0.324 0.000 1.198 22 c CA -1.221 55.237 56.329 0.215 0.000 1.605 22 c CB 1.355 43.958 42.510 0.154 0.000 2.196 22 c HN 0.865 nan 8.230 nan 0.000 0.486 23 E N 1.978 122.354 120.200 0.293 0.000 2.376 23 E HA 0.171 4.521 4.350 0.000 0.000 0.266 23 E C 0.130 176.712 176.600 -0.030 0.000 1.009 23 E CA 0.248 56.641 56.400 -0.011 0.000 0.902 23 E CB 0.646 30.331 29.700 -0.026 0.000 0.972 23 E HN 0.460 nan 8.360 nan 0.000 0.439 24 R N 1.614 122.053 120.500 -0.101 0.000 2.668 24 R HA 0.165 4.505 4.340 0.000 0.000 0.268 24 R C 0.816 177.078 176.300 -0.062 0.000 1.232 24 R CA -0.346 55.722 56.100 -0.053 0.000 1.166 24 R CB 0.124 30.393 30.300 -0.052 0.000 1.179 24 R HN 0.457 nan 8.270 nan 0.000 0.606 25 T N 0.226 114.757 114.554 -0.039 0.000 3.107 25 T HA -0.039 4.311 4.350 0.000 0.000 0.249 25 T C 1.053 175.729 174.700 -0.041 0.000 1.096 25 T CA 0.430 62.510 62.100 -0.035 0.000 1.012 25 T CB -0.301 68.555 68.868 -0.020 0.000 0.977 25 T HN 0.613 nan 8.240 nan 0.000 0.527 26 N N 1.090 119.759 118.700 -0.052 0.000 2.402 26 N HA 0.252 4.992 4.740 0.000 0.000 0.174 26 N C 1.473 176.942 175.510 -0.068 0.000 1.027 26 N CA 1.010 54.031 53.050 -0.049 0.000 0.891 26 N CB -0.158 38.305 38.487 -0.040 0.000 1.016 26 N HN 0.340 nan 8.380 nan 0.000 0.439 27 G N -2.060 106.673 108.800 -0.111 0.000 2.260 27 G HA2 -0.028 3.932 3.960 0.000 0.000 0.179 27 G HA3 -0.028 3.932 3.960 0.000 0.000 0.179 27 G C 0.309 175.060 174.900 -0.249 0.000 1.002 27 G CA -0.152 44.857 45.100 -0.152 0.000 0.677 27 G HN 0.741 nan 8.290 nan 0.000 0.486 28 G N -0.871 107.792 108.800 -0.227 0.000 2.606 28 G HA2 0.654 4.614 3.960 0.000 0.000 0.262 28 G HA3 0.654 4.614 3.960 0.000 0.000 0.262 28 G C -0.694 173.941 174.900 -0.442 0.000 1.394 28 G CA -0.920 44.030 45.100 -0.250 0.000 1.044 28 G HN 0.258 nan 8.290 nan 0.000 0.553 29 Y N -1.497 118.835 120.300 0.053 0.000 2.602 29 Y HA 0.560 5.110 4.550 0.000 0.000 0.342 29 Y C 0.163 176.076 175.900 0.022 0.000 1.029 29 Y CA -0.859 57.271 58.100 0.051 0.000 1.080 29 Y CB 2.553 41.062 38.460 0.083 0.000 1.284 29 Y HN 0.649 nan 8.280 nan 0.000 0.485 30 N N -0.976 117.836 118.700 0.188 0.000 2.277 30 N HA 0.492 5.232 4.740 0.000 0.000 0.286 30 N C -1.933 173.605 175.510 0.048 0.000 1.140 30 N CA -0.468 52.636 53.050 0.091 0.000 0.799 30 N CB 1.889 40.410 38.487 0.057 0.000 1.596 30 N HN 0.525 nan 8.380 nan 0.000 0.473 31 T N 1.468 116.030 114.554 0.014 0.000 2.756 31 T HA 0.602 4.952 4.350 0.000 0.000 0.290 31 T C -0.669 174.026 174.700 -0.009 0.000 0.985 31 T CA -0.490 61.599 62.100 -0.019 0.000 0.955 31 T CB 0.351 69.197 68.868 -0.036 0.000 0.930 31 T HN 0.610 nan 8.240 nan 0.000 0.451 32 S N 2.095 117.787 115.700 -0.013 0.000 2.697 32 S HA 0.928 5.398 4.470 0.000 0.000 0.289 32 S C -0.509 174.076 174.600 -0.024 0.000 1.149 32 S CA -0.874 57.319 58.200 -0.012 0.000 0.850 32 S CB 1.894 65.090 63.200 -0.006 0.000 1.151 32 S HN 0.729 nan 8.310 nan 0.000 0.491 33 S N -0.073 115.614 115.700 -0.022 0.000 2.661 33 S HA 0.835 5.305 4.470 0.000 0.000 0.285 33 S C -1.091 173.492 174.600 -0.028 0.000 1.138 33 S CA -0.847 57.334 58.200 -0.031 0.000 0.855 33 S CB 1.340 64.528 63.200 -0.020 0.000 1.136 33 S HN 1.210 nan 8.310 nan 0.000 0.484 34 I N 1.002 121.551 120.570 -0.035 0.000 2.644 34 I HA 0.382 4.552 4.170 0.000 0.000 0.291 34 I C -1.921 174.191 176.117 -0.008 0.000 1.180 34 I CA -0.415 60.873 61.300 -0.020 0.000 1.040 34 I CB 1.943 39.921 38.000 -0.037 0.000 1.255 34 I HN 0.794 nan 8.210 nan 0.000 0.422 35 D N 7.048 127.457 120.400 0.015 0.000 2.317 35 D HA 0.241 4.881 4.640 0.000 0.000 0.252 35 D C 0.706 177.027 176.300 0.034 0.000 1.174 35 D CA 0.034 54.048 54.000 0.023 0.000 0.866 35 D CB 1.325 42.149 40.800 0.040 0.000 1.127 35 D HN 0.557 nan 8.370 nan 0.000 0.467 36 L N 3.499 124.733 121.223 0.019 0.000 2.599 36 L HA -0.047 4.293 4.340 0.000 0.000 0.230 36 L C 2.038 178.921 176.870 0.021 0.000 1.141 36 L CA -0.059 54.795 54.840 0.025 0.000 0.877 36 L CB -0.462 41.593 42.059 -0.007 0.000 1.009 36 L HN 0.412 nan 8.230 nan 0.000 0.447 37 N N 0.089 118.801 118.700 0.019 0.000 2.272 37 N HA -0.220 4.520 4.740 0.000 0.000 0.185 37 N C 1.491 177.021 175.510 0.034 0.000 1.014 37 N CA 1.756 54.809 53.050 0.004 0.000 0.870 37 N CB -0.440 38.035 38.487 -0.019 0.000 0.975 37 N HN 0.394 nan 8.380 nan 0.000 0.433 38 S N -1.933 113.824 115.700 0.094 0.000 2.578 38 S HA 0.321 4.791 4.470 0.000 0.000 0.231 38 S C 1.233 175.908 174.600 0.124 0.000 0.994 38 S CA -0.454 57.831 58.200 0.142 0.000 0.956 38 S CB 0.216 63.582 63.200 0.276 0.000 0.870 38 S HN 0.059 nan 8.310 nan 0.000 0.494 39 V N 1.948 121.931 119.914 0.114 0.000 3.085 39 V HA 0.432 4.552 4.120 0.000 0.000 0.245 39 V C 0.798 176.992 176.094 0.167 0.000 1.114 39 V CA 0.697 63.102 62.300 0.175 0.000 1.108 39 V CB -0.043 31.907 31.823 0.212 0.000 0.798 39 V HN 0.762 nan 8.190 nan 0.000 0.471 40 I N -0.799 119.787 120.570 0.027 0.000 3.002 40 I HA 0.800 4.970 4.170 0.000 0.000 0.310 40 I C -0.802 175.279 176.117 -0.061 0.000 1.087 40 I CA -0.752 60.494 61.300 -0.090 0.000 1.017 40 I CB 2.454 40.278 38.000 -0.292 0.000 1.226 40 I HN 0.267 nan 8.210 nan 0.000 0.443 41 E N 2.194 122.349 120.200 -0.075 0.000 2.445 41 E HA 0.428 4.778 4.350 0.000 0.000 0.273 41 E C -1.540 175.019 176.600 -0.068 0.000 0.961 41 E CA -1.061 55.308 56.400 -0.052 0.000 0.807 41 E CB 1.628 31.317 29.700 -0.019 0.000 1.362 41 E HN 0.605 nan 8.360 nan 0.000 0.453 42 N N 0.688 119.358 118.700 -0.051 0.000 2.511 42 N HA 0.220 4.960 4.740 0.000 0.000 0.249 42 N C -1.824 173.665 175.510 -0.034 0.000 0.971 42 N CA -0.605 52.415 53.050 -0.050 0.000 0.938 42 N CB 1.677 40.136 38.487 -0.045 0.000 1.131 42 N HN 0.356 nan 8.380 nan 0.000 0.505 43 V N 3.878 123.773 119.914 -0.032 0.000 2.318 43 V HA 0.212 4.332 4.120 0.000 0.000 0.271 43 V C 0.238 176.321 176.094 -0.019 0.000 1.030 43 V CA -0.476 61.812 62.300 -0.020 0.000 0.844 43 V CB 0.489 32.304 31.823 -0.013 0.000 1.015 43 V HN 0.886 nan 8.190 nan 0.000 0.460 44 D N 4.643 125.033 120.400 -0.017 0.000 2.708 44 D HA -0.188 4.452 4.640 0.000 0.000 0.236 44 D C 1.192 177.482 176.300 -0.018 0.000 1.146 44 D CA 2.028 56.019 54.000 -0.015 0.000 0.662 44 D CB -1.077 39.717 40.800 -0.011 0.000 1.059 44 D HN 1.263 nan 8.370 nan 0.000 0.428 45 G N -2.048 106.738 108.800 -0.023 0.000 2.213 45 G HA2 -0.209 3.751 3.960 0.000 0.000 0.236 45 G HA3 -0.209 3.751 3.960 0.000 0.000 0.236 45 G C 0.332 175.213 174.900 -0.032 0.000 0.991 45 G CA 0.292 45.377 45.100 -0.025 0.000 0.629 45 G HN 0.789 nan 8.290 nan 0.000 0.517 46 S N 0.534 116.214 115.700 -0.035 0.000 2.472 46 S HA 0.713 5.183 4.470 0.000 0.000 0.303 46 S C 0.233 174.794 174.600 -0.065 0.000 1.099 46 S CA -0.651 57.523 58.200 -0.044 0.000 1.077 46 S CB 1.688 64.868 63.200 -0.032 0.000 1.031 46 S HN 0.435 nan 8.310 nan 0.000 0.487 47 L N 3.753 124.920 121.223 -0.094 0.000 2.380 47 L HA 0.425 4.765 4.340 0.000 0.000 0.273 47 L C 0.329 177.092 176.870 -0.179 0.000 1.138 47 L CA -0.023 54.728 54.840 -0.148 0.000 0.832 47 L CB 0.390 42.333 42.059 -0.194 0.000 1.124 47 L HN 0.663 nan 8.230 nan 0.000 0.454 48 K N 1.583 121.869 120.400 -0.190 0.000 2.495 48 K HA 0.434 4.754 4.320 0.000 0.000 0.268 48 K C -1.701 174.764 176.600 -0.226 0.000 1.008 48 K CA -0.988 55.184 56.287 -0.191 0.000 0.882 48 K CB 0.975 33.452 32.500 -0.039 0.000 1.443 48 K HN 0.227 nan 8.250 nan 0.000 0.447 49 W N 1.778 123.087 121.300 0.016 0.000 2.266 49 W HA 0.183 4.843 4.660 0.000 0.000 0.317 49 W C 0.231 176.760 176.519 0.017 0.000 1.310 49 W CA -0.052 57.304 57.345 0.017 0.000 1.207 49 W CB 0.955 30.426 29.460 0.019 0.000 1.199 49 W HN 0.481 nan 8.180 nan 0.000 0.544 50 Q N 5.693 125.645 119.800 0.255 0.000 2.322 50 Q HA 0.224 4.564 4.340 0.000 0.000 0.256 50 Q C -1.858 174.237 176.000 0.159 0.000 0.960 50 Q CA -1.862 54.038 55.803 0.161 0.000 0.934 50 Q CB 0.913 29.717 28.738 0.110 0.000 1.200 50 Q HN 0.178 nan 8.270 nan 0.000 0.435 51 P HA 0.212 nan 4.420 nan 0.000 0.276 51 P C -1.026 176.320 177.300 0.077 0.000 1.252 51 P CA -0.381 62.774 63.100 0.092 0.000 0.802 51 P CB 1.764 33.508 31.700 0.073 0.000 1.035 52 S N 0.051 115.794 115.700 0.072 0.000 2.705 52 S HA 0.497 4.967 4.470 0.000 0.000 0.280 52 S C -0.189 174.458 174.600 0.079 0.000 1.174 52 S CA -0.519 57.726 58.200 0.075 0.000 0.823 52 S CB 0.870 64.123 63.200 0.088 0.000 1.162 52 S HN 0.628 nan 8.310 nan 0.000 0.487 53 N N 0.608 119.369 118.700 0.101 0.000 2.143 53 N HA 0.099 4.839 4.740 0.000 0.000 0.229 53 N C 0.728 176.332 175.510 0.156 0.000 1.294 53 N CA -0.257 52.849 53.050 0.094 0.000 0.883 53 N CB -0.502 38.022 38.487 0.062 0.000 1.148 53 N HN 0.391 nan 8.380 nan 0.000 0.511 54 F N 2.354 122.306 119.950 0.003 0.000 2.065 54 F HA 0.014 4.541 4.527 0.000 0.000 0.298 54 F C 1.669 177.479 175.800 0.017 0.000 1.112 54 F CA 1.178 59.182 58.000 0.006 0.000 1.212 54 F CB -0.236 38.760 39.000 -0.007 0.000 0.975 54 F HN -0.050 nan 8.300 nan 0.000 0.476 55 I N 0.158 120.677 120.570 -0.085 0.000 2.394 55 I HA -0.208 3.962 4.170 0.000 0.000 0.251 55 I C 1.850 177.905 176.117 -0.103 0.000 1.136 55 I CA 1.349 62.510 61.300 -0.231 0.000 1.425 55 I CB -1.143 36.777 38.000 -0.132 0.000 1.079 55 I HN 0.259 nan 8.210 nan 0.000 0.425 56 E N -0.186 120.004 120.200 -0.017 0.000 2.447 56 E HA -0.050 4.300 4.350 0.000 0.000 0.195 56 E C 1.448 178.078 176.600 0.050 0.000 1.028 56 E CA 0.839 57.245 56.400 0.010 0.000 0.876 56 E CB 0.228 29.938 29.700 0.017 0.000 0.885 56 E HN 0.489 nan 8.360 nan 0.000 0.500 57 T N -3.516 111.081 114.554 0.073 0.000 3.058 57 T HA 0.273 4.623 4.350 0.000 0.000 0.278 57 T C 0.376 175.187 174.700 0.185 0.000 0.974 57 T CA -0.450 61.711 62.100 0.101 0.000 0.893 57 T CB -0.228 68.660 68.868 0.034 0.000 1.138 57 T HN -0.034 nan 8.240 nan 0.000 0.529 58 c N 2.427 121.137 118.600 0.184 0.000 2.562 58 c HA 0.943 5.513 4.570 0.000 0.000 0.332 58 c C 0.063 174.222 174.090 0.116 0.000 1.201 58 c CA -1.199 55.274 56.329 0.240 0.000 1.803 58 c CB 1.672 44.364 42.510 0.302 0.000 2.328 58 c HN 0.813 nan 8.230 nan 0.000 0.500 59 R N 0.487 121.054 120.500 0.111 0.000 2.855 59 R HA 0.567 4.907 4.340 0.000 0.000 0.266 59 R C -0.937 175.354 176.300 -0.016 0.000 1.034 59 R CA -0.579 55.505 56.100 -0.025 0.000 0.944 59 R CB 0.437 30.660 30.300 -0.128 0.000 1.219 59 R HN 0.603 nan 8.270 nan 0.000 0.474 60 N N 0.213 118.884 118.700 -0.050 0.000 2.727 60 N HA -0.153 4.587 4.740 0.000 0.000 0.251 60 N C -0.909 174.605 175.510 0.008 0.000 1.040 60 N CA 1.524 54.556 53.050 -0.030 0.000 0.712 60 N CB -1.405 37.059 38.487 -0.039 0.000 0.912 60 N HN 0.879 nan 8.380 nan 0.000 0.545 61 T N -1.987 112.574 114.554 0.012 0.000 2.918 61 T HA 0.452 4.802 4.350 0.000 0.000 0.302 61 T C 0.290 175.015 174.700 0.041 0.000 1.045 61 T CA -0.188 61.947 62.100 0.059 0.000 1.114 61 T CB 1.948 70.867 68.868 0.085 0.000 0.965 61 T HN 0.281 nan 8.240 nan 0.000 0.540 62 Q N 0.498 120.330 119.800 0.052 0.000 2.418 62 Q HA 0.523 4.863 4.340 0.000 0.000 0.282 62 Q C -1.697 174.325 176.000 0.037 0.000 1.044 62 Q CA -1.087 54.737 55.803 0.035 0.000 0.813 62 Q CB 2.514 31.267 28.738 0.026 0.000 1.428 62 Q HN 0.642 nan 8.270 nan 0.000 0.402 63 L N 1.704 122.943 121.223 0.027 0.000 2.257 63 L HA 0.658 4.998 4.340 0.000 0.000 0.290 63 L C -1.028 175.852 176.870 0.017 0.000 1.044 63 L CA 0.054 54.908 54.840 0.023 0.000 0.810 63 L CB 0.995 43.065 42.059 0.019 0.000 1.193 63 L HN 0.721 nan 8.230 nan 0.000 0.425 64 A N 4.342 127.171 122.820 0.016 0.000 2.274 64 A HA 0.710 5.030 4.320 0.000 0.000 0.309 64 A C 0.804 178.393 177.584 0.009 0.000 1.226 64 A CA 0.222 52.266 52.037 0.012 0.000 0.853 64 A CB 0.040 19.047 19.000 0.013 0.000 1.146 64 A HN 1.401 nan 8.150 nan 0.000 0.518 65 G N 1.888 110.692 108.800 0.007 0.000 2.581 65 G HA2 -0.256 3.704 3.960 0.000 0.000 0.291 65 G HA3 -0.256 3.704 3.960 0.000 0.000 0.291 65 G C 1.372 176.275 174.900 0.005 0.000 1.277 65 G CA 1.328 46.431 45.100 0.005 0.000 0.959 65 G HN 2.116 nan 8.290 nan 0.000 0.554 66 S N -1.231 114.471 115.700 0.004 0.000 2.414 66 S HA 0.202 4.673 4.470 0.000 0.000 0.227 66 S C 1.807 176.410 174.600 0.004 0.000 1.022 66 S CA 1.978 60.181 58.200 0.004 0.000 0.958 66 S CB -0.037 63.164 63.200 0.002 0.000 0.797 66 S HN 2.333 nan 8.310 nan 0.000 0.493 67 S N -0.507 115.195 115.700 0.003 0.000 3.067 67 S HA 0.302 4.772 4.470 0.000 0.000 0.253 67 S C -0.440 174.161 174.600 0.002 0.000 0.942 67 S CA -0.630 57.572 58.200 0.003 0.000 1.197 67 S CB -0.212 62.987 63.200 -0.001 0.000 1.143 67 S HN 0.555 nan 8.310 nan 0.000 0.638 68 E N 1.546 121.749 120.200 0.004 0.000 2.145 68 E HA 0.537 4.887 4.350 0.000 0.000 0.270 68 E C -1.143 175.463 176.600 0.011 0.000 0.906 68 E CA -0.943 55.459 56.400 0.004 0.000 0.761 68 E CB 1.117 30.820 29.700 0.004 0.000 1.116 68 E HN 0.360 nan 8.360 nan 0.000 0.408 69 L N 4.329 125.557 121.223 0.008 0.000 2.276 69 L HA 0.626 4.966 4.340 0.000 0.000 0.286 69 L C -1.049 175.840 176.870 0.031 0.000 1.061 69 L CA 0.018 54.872 54.840 0.024 0.000 0.807 69 L CB 1.048 43.114 42.059 0.011 0.000 1.177 69 L HN 0.612 nan 8.230 nan 0.000 0.429 70 A N 4.381 127.231 122.820 0.049 0.000 2.350 70 A HA 1.012 5.332 4.320 0.000 0.000 0.324 70 A C -0.695 176.939 177.584 0.084 0.000 1.118 70 A CA 0.103 52.172 52.037 0.053 0.000 0.783 70 A CB 1.412 20.435 19.000 0.039 0.000 1.236 70 A HN 1.287 nan 8.150 nan 0.000 0.457 71 A N 1.364 124.244 122.820 0.098 0.000 2.557 71 A HA 0.768 5.088 4.320 0.000 0.000 0.292 71 A C -1.216 176.445 177.584 0.128 0.000 1.139 71 A CA -0.617 51.498 52.037 0.130 0.000 0.665 71 A CB 0.824 19.960 19.000 0.227 0.000 1.285 71 A HN 0.738 nan 8.150 nan 0.000 0.433 72 E N -0.464 119.826 120.200 0.151 0.000 2.171 72 E HA 0.574 4.924 4.350 0.000 0.000 0.271 72 E C -1.383 175.440 176.600 0.372 0.000 0.916 72 E CA -0.373 56.161 56.400 0.222 0.000 0.774 72 E CB 1.817 31.627 29.700 0.183 0.000 1.128 72 E HN 0.618 nan 8.360 nan 0.000 0.403 73 c N 2.482 121.265 118.600 0.306 0.000 2.712 73 c HA 0.392 4.962 4.570 0.000 0.000 0.308 73 c C -0.154 173.791 174.090 -0.242 0.000 1.201 73 c CA -0.954 55.460 56.329 0.142 0.000 1.554 73 c CB 1.370 43.934 42.510 0.091 0.000 2.117 73 c HN 0.726 nan 8.230 nan 0.000 0.480 74 K N 1.609 121.647 120.400 -0.604 0.000 2.298 74 K HA 0.415 4.735 4.320 0.000 0.000 0.280 74 K C 0.498 176.889 176.600 -0.348 0.000 1.032 74 K CA 0.233 56.014 56.287 -0.844 0.000 0.958 74 K CB 0.767 32.814 32.500 -0.755 0.000 0.978 74 K HN 0.927 nan 8.250 nan 0.000 0.472 75 T N 0.367 114.756 114.554 -0.274 0.000 2.923 75 T HA 0.286 4.636 4.350 0.000 0.000 0.281 75 T C 1.160 175.792 174.700 -0.113 0.000 0.995 75 T CA -0.721 61.293 62.100 -0.143 0.000 0.985 75 T CB 1.252 70.061 68.868 -0.098 0.000 1.114 75 T HN 0.627 nan 8.240 nan 0.000 0.548 76 R N 0.288 120.746 120.500 -0.071 0.000 2.127 76 R HA -0.031 4.309 4.340 0.000 0.000 0.238 76 R C 2.237 178.508 176.300 -0.048 0.000 1.134 76 R CA 1.302 57.371 56.100 -0.052 0.000 0.975 76 R CB -0.685 29.594 30.300 -0.034 0.000 0.865 76 R HN 0.786 nan 8.270 nan 0.000 0.447 77 A N 0.422 123.213 122.820 -0.049 0.000 2.251 77 A HA -0.010 4.310 4.320 0.000 0.000 0.209 77 A C 0.305 177.863 177.584 -0.043 0.000 1.187 77 A CA 0.084 52.099 52.037 -0.036 0.000 0.823 77 A CB 0.300 19.285 19.000 -0.025 0.000 0.846 77 A HN 0.255 nan 8.150 nan 0.000 0.486 78 Q N -2.040 117.714 119.800 -0.077 0.000 2.466 78 Q HA -0.186 4.154 4.340 0.000 0.000 0.248 78 Q C -0.211 175.738 176.000 -0.084 0.000 0.791 78 Q CA 1.252 57.002 55.803 -0.089 0.000 1.225 78 Q CB -1.887 26.829 28.738 -0.036 0.000 1.418 78 Q HN 0.847 nan 8.270 nan 0.000 0.662 79 Q N -1.073 118.671 119.800 -0.093 0.000 2.166 79 Q HA 0.711 5.051 4.340 0.000 0.000 0.226 79 Q C -0.554 175.332 176.000 -0.190 0.000 0.989 79 Q CA -0.277 55.508 55.803 -0.031 0.000 0.966 79 Q CB 0.773 29.523 28.738 0.020 0.000 1.173 79 Q HN 0.097 nan 8.270 nan 0.000 0.509 80 F N 0.681 120.637 119.950 0.010 0.000 2.436 80 F HA 0.496 5.023 4.527 0.000 0.000 0.340 80 F C -0.222 175.586 175.800 0.013 0.000 1.113 80 F CA -0.691 57.317 58.000 0.013 0.000 1.022 80 F CB 1.201 40.208 39.000 0.011 0.000 1.128 80 F HN 0.249 nan 8.300 nan 0.000 0.466 81 V N -0.692 119.300 119.914 0.129 0.000 3.113 81 V HA 0.702 4.822 4.120 0.000 0.000 0.316 81 V C -0.249 175.910 176.094 0.107 0.000 1.125 81 V CA -0.959 61.397 62.300 0.093 0.000 1.026 81 V CB 1.592 33.438 31.823 0.039 0.000 1.080 81 V HN 0.591 nan 8.190 nan 0.000 0.444 82 S N 0.973 116.719 115.700 0.077 0.000 2.562 82 S HA 0.710 5.180 4.470 0.000 0.000 0.275 82 S C -0.038 174.594 174.600 0.054 0.000 1.281 82 S CA -0.076 58.166 58.200 0.070 0.000 1.045 82 S CB 1.197 64.428 63.200 0.052 0.000 0.962 82 S HN 1.234 nan 8.310 nan 0.000 0.503 83 T N 1.702 116.290 114.554 0.056 0.000 2.843 83 T HA 0.695 5.045 4.350 0.000 0.000 0.302 83 T C -1.833 172.887 174.700 0.034 0.000 1.232 83 T CA -0.729 61.394 62.100 0.039 0.000 1.009 83 T CB 1.445 70.336 68.868 0.037 0.000 1.254 83 T HN 0.495 nan 8.240 nan 0.000 0.504 84 K N 1.696 122.105 120.400 0.016 0.000 2.546 84 K HA 0.799 5.119 4.320 0.000 0.000 0.264 84 K C -1.825 174.771 176.600 -0.005 0.000 0.937 84 K CA -0.633 55.660 56.287 0.011 0.000 0.833 84 K CB 2.038 34.545 32.500 0.012 0.000 1.378 84 K HN 0.670 nan 8.250 nan 0.000 0.432 85 I N 1.839 122.400 120.570 -0.014 0.000 2.692 85 I HA 0.410 4.580 4.170 0.000 0.000 0.293 85 I C -1.505 174.603 176.117 -0.015 0.000 1.200 85 I CA -0.778 60.509 61.300 -0.022 0.000 1.036 85 I CB 1.860 39.828 38.000 -0.054 0.000 1.258 85 I HN 0.582 nan 8.210 nan 0.000 0.421 86 N N 7.082 125.777 118.700 -0.008 0.000 2.402 86 N HA 0.238 4.978 4.740 0.000 0.000 0.252 86 N C 0.712 176.217 175.510 -0.008 0.000 1.118 86 N CA 0.029 53.074 53.050 -0.008 0.000 0.945 86 N CB 0.716 39.196 38.487 -0.012 0.000 1.147 86 N HN 0.710 nan 8.380 nan 0.000 0.495 87 L N 1.688 122.906 121.223 -0.008 0.000 2.187 87 L HA -0.143 4.197 4.340 0.000 0.000 0.213 87 L C 1.241 178.113 176.870 0.003 0.000 1.100 87 L CA 0.780 55.619 54.840 -0.002 0.000 0.765 87 L CB -0.130 41.926 42.059 -0.005 0.000 0.904 87 L HN 0.451 nan 8.230 nan 0.000 0.437 88 D N 0.120 120.512 120.400 -0.013 0.000 2.265 88 D HA -0.174 4.466 4.640 0.000 0.000 0.208 88 D C 1.657 177.912 176.300 -0.076 0.000 0.977 88 D CA 0.885 54.867 54.000 -0.029 0.000 0.871 88 D CB -0.088 40.695 40.800 -0.030 0.000 0.925 88 D HN 0.325 nan 8.370 nan 0.000 0.485 89 D N -0.258 120.078 120.400 -0.107 0.000 2.116 89 D HA -0.156 4.484 4.640 0.000 0.000 0.193 89 D C 1.375 177.341 176.300 -0.557 0.000 0.998 89 D CA 1.245 55.056 54.000 -0.315 0.000 0.836 89 D CB -0.051 40.614 40.800 -0.224 0.000 0.951 89 D HN 0.494 nan 8.370 nan 0.000 0.449 90 H N -1.905 117.218 119.070 0.087 0.000 3.540 90 H HA 0.197 4.753 4.556 0.000 0.000 0.259 90 H C 0.076 175.523 175.328 0.198 0.000 1.197 90 H CA -0.314 55.831 56.048 0.161 0.000 1.136 90 H CB 1.638 31.591 29.762 0.317 0.000 1.605 90 H HN 0.015 nan 8.280 nan 0.000 0.657 91 I N 2.172 122.847 120.570 0.176 0.000 2.312 91 I HA 0.442 4.612 4.170 0.000 0.000 0.290 91 I C 0.640 176.804 176.117 0.078 0.000 1.008 91 I CA -0.426 60.956 61.300 0.137 0.000 1.226 91 I CB 0.940 38.986 38.000 0.076 0.000 1.371 91 I HN 0.024 nan 8.210 nan 0.000 0.468 92 A N 5.935 128.802 122.820 0.078 0.000 2.322 92 A HA 0.613 4.933 4.320 0.000 0.000 0.327 92 A C -0.160 177.446 177.584 0.036 0.000 1.134 92 A CA -0.653 51.410 52.037 0.044 0.000 0.831 92 A CB 1.069 20.092 19.000 0.039 0.000 1.288 92 A HN 0.649 nan 8.150 nan 0.000 0.472 93 N N 1.227 119.940 118.700 0.023 0.000 2.485 93 N HA 0.261 5.001 4.740 0.000 0.000 0.243 93 N C -1.136 174.384 175.510 0.017 0.000 0.987 93 N CA -0.398 52.664 53.050 0.019 0.000 0.940 93 N CB 0.272 38.768 38.487 0.014 0.000 1.122 93 N HN 0.365 nan 8.380 nan 0.000 0.509 94 I N 3.041 123.622 120.570 0.018 0.000 2.317 94 I HA 0.171 4.341 4.170 0.000 0.000 0.286 94 I C 0.240 176.363 176.117 0.011 0.000 1.119 94 I CA -0.047 61.261 61.300 0.014 0.000 1.228 94 I CB -0.624 37.384 38.000 0.014 0.000 1.476 94 I HN 0.608 nan 8.210 nan 0.000 0.514 95 D N 4.779 125.184 120.400 0.009 0.000 2.739 95 D HA -0.158 4.482 4.640 0.000 0.000 0.240 95 D C 1.240 177.545 176.300 0.008 0.000 1.114 95 D CA 1.266 55.271 54.000 0.007 0.000 0.695 95 D CB -0.841 39.962 40.800 0.006 0.000 1.078 95 D HN 1.001 nan 8.370 nan 0.000 0.434 96 G N -0.812 107.994 108.800 0.009 0.000 2.168 96 G HA2 -0.291 3.669 3.960 0.000 0.000 0.263 96 G HA3 -0.291 3.669 3.960 0.000 0.000 0.263 96 G C 0.483 175.391 174.900 0.012 0.000 0.977 96 G CA 0.706 45.812 45.100 0.010 0.000 0.659 96 G HN 0.749 nan 8.290 nan 0.000 0.533 97 T N 1.094 115.656 114.554 0.014 0.000 2.779 97 T HA 0.580 4.930 4.350 0.000 0.000 0.280 97 T C 0.562 175.277 174.700 0.025 0.000 0.987 97 T CA -0.570 61.541 62.100 0.018 0.000 0.966 97 T CB 1.518 70.396 68.868 0.016 0.000 0.933 97 T HN 0.323 nan 8.240 nan 0.000 0.442 98 L N 4.347 125.587 121.223 0.028 0.000 2.462 98 L HA 0.308 4.648 4.340 0.000 0.000 0.272 98 L C 0.577 177.479 176.870 0.054 0.000 1.166 98 L CA 0.344 55.207 54.840 0.038 0.000 0.880 98 L CB 0.116 42.197 42.059 0.035 0.000 1.142 98 L HN 0.434 nan 8.230 nan 0.000 0.473 99 K N 3.089 123.531 120.400 0.071 0.000 2.426 99 K HA 0.341 4.661 4.320 0.000 0.000 0.251 99 K C -1.402 175.301 176.600 0.171 0.000 0.941 99 K CA -0.996 55.351 56.287 0.099 0.000 0.808 99 K CB 2.435 34.974 32.500 0.066 0.000 1.265 99 K HN 0.188 nan 8.250 nan 0.000 0.432 100 Y N 3.604 123.919 120.300 0.026 0.000 2.425 100 Y HA 0.133 4.683 4.550 0.000 0.000 0.347 100 Y C -0.363 175.557 175.900 0.033 0.000 0.976 100 Y CA -0.754 57.367 58.100 0.035 0.000 1.190 100 Y CB 0.203 38.675 38.460 0.021 0.000 1.136 100 Y HN 0.596 nan 8.280 nan 0.000 0.517 101 E N 0.000 120.164 120.200 -0.061 0.000 2.725 101 E HA 0.000 4.350 4.350 0.000 0.000 0.291 101 E CA 0.000 56.248 56.400 -0.254 0.000 0.976 101 E CB 0.000 29.660 29.700 -0.067 0.000 0.812 101 E HN 0.000 nan 8.360 nan 0.000 0.440